N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 387945
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CSc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C23H31N3O2S/c1-25(23(27)18-29-22-5-3-4-13-24-22)17-20-11-15-26(16-12-20)14-10-19-6-8-21(28-2)9-7-19/h3-9,13,20H,10-12,14-18H2,1-2H3
• InChIKey: XQBGPYPHTQWENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.823318
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10855992
• LogD (pH = 7.4): 1.4543471
• Log P: 3.128177
• 摩尔折射率: 120.9212 cm^3
• 极化性: 46.79268 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.75
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8